USER MOD reduce.3.24.130724 H: found=0, std=0, add=117, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 116 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 40 HIS : no HD1:sc= 0 X(o=0,f=-0.0027) USER MOD Single : A 41 ASN : amide:sc= -0.132 K(o=-0.13,f=-1.6!) USER MOD Single : A 44 GLN : amide:sc= 0 K(o=0,f=-1.4!) USER MOD Single : A 45 HIS : no HD1:sc= -0.124 K(o=-0.12,f=-2.2) USER MOD Single : A 47 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 THR OG1 : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 65 N ILE A 37 12.501 -6.274 4.895 1.00 0.00 N ATOM 66 CA ILE A 37 11.389 -5.443 5.431 1.00 0.00 C ATOM 67 C ILE A 37 10.690 -4.739 4.273 1.00 0.00 C ATOM 68 O ILE A 37 9.491 -4.540 4.277 1.00 0.00 O ATOM 69 CB ILE A 37 12.061 -4.421 6.345 1.00 0.00 C ATOM 70 CG1 ILE A 37 12.887 -3.448 5.497 1.00 0.00 C ATOM 71 CG2 ILE A 37 12.978 -5.146 7.332 1.00 0.00 C ATOM 72 CD1 ILE A 37 13.563 -2.424 6.412 1.00 0.00 C ATOM 0 HA ILE A 37 10.642 -6.030 5.965 1.00 0.00 H new ATOM 0 HB ILE A 37 11.301 -3.868 6.897 1.00 0.00 H new ATOM 0 HG12 ILE A 37 13.638 -3.993 4.926 1.00 0.00 H new ATOM 0 HG13 ILE A 37 12.245 -2.941 4.777 1.00 0.00 H new ATOM 0 HG21 ILE A 37 13.458 -4.417 7.985 1.00 0.00 H new ATOM 0 HG22 ILE A 37 12.390 -5.840 7.933 1.00 0.00 H new ATOM 0 HG23 ILE A 37 13.740 -5.698 6.782 1.00 0.00 H new ATOM 0 HD11 ILE A 37 14.151 -1.731 5.810 1.00 0.00 H new ATOM 0 HD12 ILE A 37 12.803 -1.871 6.963 1.00 0.00 H new ATOM 0 HD13 ILE A 37 14.217 -2.940 7.115 1.00 0.00 H new ATOM 84 N TRP A 38 11.440 -4.365 3.280 1.00 0.00 N ATOM 85 CA TRP A 38 10.834 -3.676 2.106 1.00 0.00 C ATOM 86 C TRP A 38 9.561 -4.408 1.674 1.00 0.00 C ATOM 87 O TRP A 38 8.536 -3.803 1.431 1.00 0.00 O ATOM 88 CB TRP A 38 11.895 -3.749 1.008 1.00 0.00 C ATOM 89 CG TRP A 38 11.572 -2.753 -0.058 1.00 0.00 C ATOM 90 CD1 TRP A 38 11.875 -1.436 -0.006 1.00 0.00 C ATOM 91 CD2 TRP A 38 10.892 -2.968 -1.327 1.00 0.00 C ATOM 92 NE1 TRP A 38 11.424 -0.829 -1.165 1.00 0.00 N ATOM 93 CE2 TRP A 38 10.811 -1.731 -2.010 1.00 0.00 C ATOM 94 CE3 TRP A 38 10.341 -4.105 -1.947 1.00 0.00 C ATOM 95 CZ2 TRP A 38 10.206 -1.627 -3.264 1.00 0.00 C ATOM 96 CZ3 TRP A 38 9.732 -4.003 -3.209 1.00 0.00 C ATOM 97 CH2 TRP A 38 9.665 -2.767 -3.865 1.00 0.00 C ATOM 0 H TRP A 38 12.449 -4.506 3.228 1.00 0.00 H new ATOM 0 HA TRP A 38 10.554 -2.646 2.328 1.00 0.00 H new ATOM 0 HB2 TRP A 38 12.881 -3.545 1.425 1.00 0.00 H new ATOM 0 HB3 TRP A 38 11.929 -4.753 0.585 1.00 0.00 H new ATOM 0 HD1 TRP A 38 12.385 -0.940 0.806 1.00 0.00 H new ATOM 0 HE1 TRP A 38 11.532 0.164 -1.370 1.00 0.00 H new ATOM 0 HE3 TRP A 38 10.387 -5.062 -1.449 1.00 0.00 H new ATOM 0 HZ2 TRP A 38 10.156 -0.672 -3.766 1.00 0.00 H new ATOM 0 HZ3 TRP A 38 9.313 -4.882 -3.676 1.00 0.00 H new ATOM 0 HH2 TRP A 38 9.195 -2.695 -4.835 1.00 0.00 H new ATOM 108 N LEU A 39 9.619 -5.708 1.579 1.00 0.00 N ATOM 109 CA LEU A 39 8.413 -6.480 1.166 1.00 0.00 C ATOM 110 C LEU A 39 7.270 -6.233 2.151 1.00 0.00 C ATOM 111 O LEU A 39 6.111 -6.219 1.785 1.00 0.00 O ATOM 112 CB LEU A 39 8.848 -7.944 1.206 1.00 0.00 C ATOM 113 CG LEU A 39 9.982 -8.165 0.203 1.00 0.00 C ATOM 114 CD1 LEU A 39 10.397 -9.637 0.219 1.00 0.00 C ATOM 115 CD2 LEU A 39 9.502 -7.784 -1.199 1.00 0.00 C ATOM 0 H LEU A 39 10.449 -6.269 1.769 1.00 0.00 H new ATOM 0 HA LEU A 39 8.052 -6.190 0.179 1.00 0.00 H new ATOM 0 HB2 LEU A 39 9.179 -8.209 2.210 1.00 0.00 H new ATOM 0 HB3 LEU A 39 8.005 -8.592 0.967 1.00 0.00 H new ATOM 0 HG LEU A 39 10.836 -7.545 0.476 1.00 0.00 H new ATOM 0 HD11 LEU A 39 11.205 -9.795 -0.495 1.00 0.00 H new ATOM 0 HD12 LEU A 39 10.738 -9.908 1.218 1.00 0.00 H new ATOM 0 HD13 LEU A 39 9.544 -10.258 -0.054 1.00 0.00 H new ATOM 0 HD21 LEU A 39 10.309 -7.941 -1.915 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.648 -8.404 -1.472 1.00 0.00 H new ATOM 0 HD23 LEU A 39 9.206 -6.735 -1.210 1.00 0.00 H new ATOM 127 N HIS A 40 7.589 -6.033 3.399 1.00 0.00 N ATOM 128 CA HIS A 40 6.522 -5.783 4.409 1.00 0.00 C ATOM 129 C HIS A 40 5.797 -4.475 4.087 1.00 0.00 C ATOM 130 O HIS A 40 4.597 -4.363 4.240 1.00 0.00 O ATOM 131 CB HIS A 40 7.258 -5.678 5.745 1.00 0.00 C ATOM 132 CG HIS A 40 6.271 -5.389 6.842 1.00 0.00 C ATOM 133 ND1 HIS A 40 6.158 -4.136 7.422 1.00 0.00 N ATOM 134 CD2 HIS A 40 5.343 -6.180 7.473 1.00 0.00 C ATOM 135 CE1 HIS A 40 5.195 -4.209 8.359 1.00 0.00 C ATOM 136 NE2 HIS A 40 4.665 -5.433 8.431 1.00 0.00 N ATOM 0 H HIS A 40 8.542 -6.032 3.764 1.00 0.00 H new ATOM 0 HA HIS A 40 5.768 -6.570 4.424 1.00 0.00 H new ATOM 0 HB2 HIS A 40 7.788 -6.607 5.954 1.00 0.00 H new ATOM 0 HB3 HIS A 40 8.007 -4.888 5.698 1.00 0.00 H new ATOM 0 HD2 HIS A 40 5.166 -7.224 7.258 1.00 0.00 H new ATOM 0 HE1 HIS A 40 4.888 -3.379 8.978 1.00 0.00 H new ATOM 0 HE2 HIS A 40 3.923 -5.751 9.054 1.00 0.00 H new ATOM 144 N ASN A 41 6.517 -3.487 3.637 1.00 0.00 N ATOM 145 CA ASN A 41 5.873 -2.187 3.299 1.00 0.00 C ATOM 146 C ASN A 41 4.715 -2.415 2.323 1.00 0.00 C ATOM 147 O ASN A 41 3.646 -1.856 2.468 1.00 0.00 O ATOM 148 CB ASN A 41 6.977 -1.359 2.640 1.00 0.00 C ATOM 149 CG ASN A 41 8.043 -1.012 3.683 1.00 0.00 C ATOM 150 OD1 ASN A 41 7.806 -1.125 4.870 1.00 0.00 O ATOM 151 ND2 ASN A 41 9.213 -0.592 3.288 1.00 0.00 N ATOM 0 H ASN A 41 7.525 -3.523 3.488 1.00 0.00 H new ATOM 0 HA ASN A 41 5.459 -1.687 4.175 1.00 0.00 H new ATOM 0 HB2 ASN A 41 7.425 -1.918 1.818 1.00 0.00 H new ATOM 0 HB3 ASN A 41 6.558 -0.447 2.214 1.00 0.00 H new ATOM 0 HD21 ASN A 41 9.930 -0.358 3.975 1.00 0.00 H new ATOM 0 HD22 ASN A 41 9.411 -0.497 2.292 1.00 0.00 H new ATOM 158 N LEU A 42 4.920 -3.236 1.329 1.00 0.00 N ATOM 159 CA LEU A 42 3.833 -3.503 0.344 1.00 0.00 C ATOM 160 C LEU A 42 2.630 -4.134 1.047 1.00 0.00 C ATOM 161 O LEU A 42 1.492 -3.903 0.685 1.00 0.00 O ATOM 162 CB LEU A 42 4.440 -4.482 -0.661 1.00 0.00 C ATOM 163 CG LEU A 42 5.699 -3.868 -1.277 1.00 0.00 C ATOM 164 CD1 LEU A 42 6.248 -4.806 -2.354 1.00 0.00 C ATOM 165 CD2 LEU A 42 5.353 -2.517 -1.904 1.00 0.00 C ATOM 0 H LEU A 42 5.794 -3.734 1.156 1.00 0.00 H new ATOM 0 HA LEU A 42 3.479 -2.592 -0.138 1.00 0.00 H new ATOM 0 HB2 LEU A 42 4.686 -5.422 -0.166 1.00 0.00 H new ATOM 0 HB3 LEU A 42 3.716 -4.713 -1.442 1.00 0.00 H new ATOM 0 HG LEU A 42 6.452 -3.725 -0.501 1.00 0.00 H new ATOM 0 HD11 LEU A 42 7.145 -4.370 -2.794 1.00 0.00 H new ATOM 0 HD12 LEU A 42 6.495 -5.769 -1.907 1.00 0.00 H new ATOM 0 HD13 LEU A 42 5.496 -4.949 -3.130 1.00 0.00 H new ATOM 0 HD21 LEU A 42 6.250 -2.079 -2.343 1.00 0.00 H new ATOM 0 HD22 LEU A 42 4.601 -2.658 -2.680 1.00 0.00 H new ATOM 0 HD23 LEU A 42 4.962 -1.849 -1.137 1.00 0.00 H new ATOM 177 N GLY A 43 2.871 -4.931 2.051 1.00 0.00 N ATOM 178 CA GLY A 43 1.745 -5.577 2.779 1.00 0.00 C ATOM 179 C GLY A 43 0.862 -4.499 3.411 1.00 0.00 C ATOM 180 O GLY A 43 -0.322 -4.690 3.606 1.00 0.00 O ATOM 0 H GLY A 43 3.801 -5.163 2.399 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.157 -6.188 2.094 1.00 0.00 H new ATOM 0 HA3 GLY A 43 2.131 -6.244 3.550 1.00 0.00 H new ATOM 184 N GLN A 44 1.428 -3.366 3.731 1.00 0.00 N ATOM 185 CA GLN A 44 0.618 -2.278 4.349 1.00 0.00 C ATOM 186 C GLN A 44 -0.417 -1.760 3.349 1.00 0.00 C ATOM 187 O GLN A 44 -1.505 -1.361 3.717 1.00 0.00 O ATOM 188 CB GLN A 44 1.623 -1.182 4.701 1.00 0.00 C ATOM 189 CG GLN A 44 0.915 -0.087 5.502 1.00 0.00 C ATOM 190 CD GLN A 44 1.913 1.022 5.842 1.00 0.00 C ATOM 191 OE1 GLN A 44 3.095 0.889 5.597 1.00 0.00 O ATOM 192 NE2 GLN A 44 1.482 2.121 6.399 1.00 0.00 N ATOM 0 H GLN A 44 2.415 -3.148 3.591 1.00 0.00 H new ATOM 0 HA GLN A 44 0.069 -2.619 5.227 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.446 -1.599 5.282 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.055 -0.763 3.792 1.00 0.00 H new ATOM 0 HG2 GLN A 44 0.084 0.321 4.926 1.00 0.00 H new ATOM 0 HG3 GLN A 44 0.494 -0.505 6.416 1.00 0.00 H new ATOM 0 HE21 GLN A 44 0.489 2.233 6.605 1.00 0.00 H new ATOM 0 HE22 GLN A 44 2.138 2.868 6.628 1.00 0.00 H new ATOM 201 N HIS A 45 -0.090 -1.765 2.087 1.00 0.00 N ATOM 202 CA HIS A 45 -1.058 -1.279 1.062 1.00 0.00 C ATOM 203 C HIS A 45 -2.242 -2.242 0.973 1.00 0.00 C ATOM 204 O HIS A 45 -3.388 -1.835 0.973 1.00 0.00 O ATOM 205 CB HIS A 45 -0.276 -1.260 -0.252 1.00 0.00 C ATOM 206 CG HIS A 45 0.793 -0.205 -0.183 1.00 0.00 C ATOM 207 ND1 HIS A 45 2.060 -0.465 0.318 1.00 0.00 N ATOM 208 CD2 HIS A 45 0.799 1.119 -0.546 1.00 0.00 C ATOM 209 CE1 HIS A 45 2.768 0.677 0.243 1.00 0.00 C ATOM 210 NE2 HIS A 45 2.047 1.674 -0.276 1.00 0.00 N ATOM 0 H HIS A 45 0.806 -2.085 1.720 1.00 0.00 H new ATOM 0 HA HIS A 45 -1.461 -0.295 1.302 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.173 -2.236 -0.435 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -0.949 -1.057 -1.085 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.038 1.650 -0.976 1.00 0.00 H new ATOM 0 HE1 HIS A 45 3.795 0.775 0.564 1.00 0.00 H new ATOM 0 HE2 HIS A 45 2.346 2.635 -0.439 1.00 0.00 H new ATOM 218 N ILE A 46 -1.977 -3.518 0.909 1.00 0.00 N ATOM 219 CA ILE A 46 -3.090 -4.505 0.834 1.00 0.00 C ATOM 220 C ILE A 46 -3.757 -4.632 2.205 1.00 0.00 C ATOM 221 O ILE A 46 -4.894 -5.041 2.320 1.00 0.00 O ATOM 222 CB ILE A 46 -2.429 -5.824 0.428 1.00 0.00 C ATOM 223 CG1 ILE A 46 -1.607 -6.370 1.599 1.00 0.00 C ATOM 224 CG2 ILE A 46 -1.509 -5.583 -0.771 1.00 0.00 C ATOM 225 CD1 ILE A 46 -1.193 -7.813 1.303 1.00 0.00 C ATOM 0 H ILE A 46 -1.039 -3.919 0.905 1.00 0.00 H new ATOM 0 HA ILE A 46 -3.864 -4.211 0.125 1.00 0.00 H new ATOM 0 HB ILE A 46 -3.199 -6.547 0.159 1.00 0.00 H new ATOM 0 HG12 ILE A 46 -0.723 -5.752 1.756 1.00 0.00 H new ATOM 0 HG13 ILE A 46 -2.192 -6.329 2.518 1.00 0.00 H new ATOM 0 HG21 ILE A 46 -1.037 -6.521 -1.062 1.00 0.00 H new ATOM 0 HG22 ILE A 46 -2.093 -5.197 -1.606 1.00 0.00 H new ATOM 0 HG23 ILE A 46 -0.740 -4.859 -0.500 1.00 0.00 H new ATOM 0 HD11 ILE A 46 -0.608 -8.202 2.136 1.00 0.00 H new ATOM 0 HD12 ILE A 46 -2.084 -8.427 1.167 1.00 0.00 H new ATOM 0 HD13 ILE A 46 -0.592 -7.840 0.394 1.00 0.00 H new ATOM 237 N TYR A 47 -3.052 -4.276 3.247 1.00 0.00 N ATOM 238 CA TYR A 47 -3.640 -4.366 4.613 1.00 0.00 C ATOM 239 C TYR A 47 -4.728 -3.305 4.781 1.00 0.00 C ATOM 240 O TYR A 47 -5.727 -3.521 5.438 1.00 0.00 O ATOM 241 CB TYR A 47 -2.473 -4.099 5.564 1.00 0.00 C ATOM 242 CG TYR A 47 -2.956 -4.180 6.993 1.00 0.00 C ATOM 243 CD1 TYR A 47 -2.962 -5.411 7.661 1.00 0.00 C ATOM 244 CD2 TYR A 47 -3.397 -3.026 7.650 1.00 0.00 C ATOM 245 CE1 TYR A 47 -3.409 -5.486 8.986 1.00 0.00 C ATOM 246 CE2 TYR A 47 -3.844 -3.101 8.975 1.00 0.00 C ATOM 247 CZ TYR A 47 -3.849 -4.331 9.642 1.00 0.00 C ATOM 248 OH TYR A 47 -4.289 -4.406 10.949 1.00 0.00 O ATOM 0 H TYR A 47 -2.094 -3.927 3.209 1.00 0.00 H new ATOM 0 HA TYR A 47 -4.105 -5.333 4.806 1.00 0.00 H new ATOM 0 HB2 TYR A 47 -1.680 -4.827 5.396 1.00 0.00 H new ATOM 0 HB3 TYR A 47 -2.049 -3.114 5.368 1.00 0.00 H new ATOM 0 HD1 TYR A 47 -2.622 -6.302 7.154 1.00 0.00 H new ATOM 0 HD2 TYR A 47 -3.393 -2.077 7.135 1.00 0.00 H new ATOM 0 HE1 TYR A 47 -3.414 -6.435 9.501 1.00 0.00 H new ATOM 0 HE2 TYR A 47 -4.185 -2.210 9.482 1.00 0.00 H new ATOM 0 HH TYR A 47 -4.558 -3.515 11.255 1.00 0.00 H new ATOM 258 N GLU A 48 -4.544 -2.162 4.182 1.00 0.00 N ATOM 259 CA GLU A 48 -5.570 -1.085 4.295 1.00 0.00 C ATOM 260 C GLU A 48 -6.849 -1.518 3.579 1.00 0.00 C ATOM 261 O GLU A 48 -7.945 -1.201 3.996 1.00 0.00 O ATOM 262 CB GLU A 48 -4.950 0.131 3.606 1.00 0.00 C ATOM 263 CG GLU A 48 -3.790 0.662 4.451 1.00 0.00 C ATOM 264 CD GLU A 48 -3.147 1.856 3.742 1.00 0.00 C ATOM 265 OE1 GLU A 48 -3.570 2.163 2.639 1.00 0.00 O ATOM 266 OE2 GLU A 48 -2.243 2.441 4.313 1.00 0.00 O ATOM 0 H GLU A 48 -3.727 -1.926 3.618 1.00 0.00 H new ATOM 0 HA GLU A 48 -5.837 -0.867 5.329 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -4.594 -0.143 2.613 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -5.702 0.909 3.472 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -4.150 0.961 5.435 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -3.050 -0.123 4.607 1.00 0.00 H new ATOM 273 N THR A 49 -6.716 -2.245 2.503 1.00 0.00 N ATOM 274 CA THR A 49 -7.924 -2.707 1.761 1.00 0.00 C ATOM 275 C THR A 49 -8.811 -3.543 2.684 1.00 0.00 C ATOM 276 O THR A 49 -10.024 -3.473 2.631 1.00 0.00 O ATOM 277 CB THR A 49 -7.381 -3.564 0.615 1.00 0.00 C ATOM 278 OG1 THR A 49 -6.445 -2.806 -0.137 1.00 0.00 O ATOM 279 CG2 THR A 49 -8.534 -3.999 -0.289 1.00 0.00 C ATOM 0 H THR A 49 -5.824 -2.539 2.106 1.00 0.00 H new ATOM 0 HA THR A 49 -8.531 -1.879 1.395 1.00 0.00 H new ATOM 0 HB THR A 49 -6.889 -4.448 1.022 1.00 0.00 H new ATOM 0 HG1 THR A 49 -6.095 -3.353 -0.870 1.00 0.00 H new ATOM 0 HG21 THR A 49 -8.146 -4.609 -1.105 1.00 0.00 H new ATOM 0 HG22 THR A 49 -9.251 -4.581 0.290 1.00 0.00 H new ATOM 0 HG23 THR A 49 -9.028 -3.118 -0.698 1.00 0.00 H new ATOM 287 N TYR A 50 -8.213 -4.329 3.536 1.00 0.00 N ATOM 288 CA TYR A 50 -9.017 -5.167 4.471 1.00 0.00 C ATOM 289 C TYR A 50 -9.749 -4.276 5.477 1.00 0.00 C ATOM 290 O TYR A 50 -10.907 -4.484 5.778 1.00 0.00 O ATOM 291 CB TYR A 50 -7.994 -6.053 5.188 1.00 0.00 C ATOM 292 CG TYR A 50 -7.392 -7.053 4.222 1.00 0.00 C ATOM 293 CD1 TYR A 50 -7.860 -7.137 2.903 1.00 0.00 C ATOM 294 CD2 TYR A 50 -6.362 -7.898 4.652 1.00 0.00 C ATOM 295 CE1 TYR A 50 -7.299 -8.066 2.019 1.00 0.00 C ATOM 296 CE2 TYR A 50 -5.802 -8.828 3.767 1.00 0.00 C ATOM 297 CZ TYR A 50 -6.270 -8.912 2.450 1.00 0.00 C ATOM 298 OH TYR A 50 -5.719 -9.828 1.579 1.00 0.00 O ATOM 0 H TYR A 50 -7.202 -4.428 3.626 1.00 0.00 H new ATOM 0 HA TYR A 50 -9.775 -5.755 3.953 1.00 0.00 H new ATOM 0 HB2 TYR A 50 -7.207 -5.435 5.619 1.00 0.00 H new ATOM 0 HB3 TYR A 50 -8.474 -6.579 6.013 1.00 0.00 H new ATOM 0 HD1 TYR A 50 -8.653 -6.485 2.569 1.00 0.00 H new ATOM 0 HD2 TYR A 50 -5.999 -7.833 5.667 1.00 0.00 H new ATOM 0 HE1 TYR A 50 -7.660 -8.130 1.003 1.00 0.00 H new ATOM 0 HE2 TYR A 50 -5.009 -9.481 4.101 1.00 0.00 H new ATOM 0 HH TYR A 50 -5.017 -10.334 2.038 1.00 0.00 H new